REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3lm7_1_B DATA FIRST_RESID 2 DATA SEQUENCE KLTPNYYRDR VCLNVLAGSK DNARAIYQAA EGHVLVGVLS KNYPDVDSAV DATA SEQUENCE KDXREYAALI DNALSVGLGA GDPRQSVXVS QISQQVQPQH VNQVFTGVGA DATA SEQUENCE SRALLGQHDT VVNGLISPTG KVGYVKISTG PLSSQQKDAI VPVTTAIAXL DATA SEQUENCE KDXGGSSVKF FPXNGLDSID EYRFVAEACA ATGFWLEPTG GIDLDNFEQI DATA SEQUENCE VQIALDAGVT KVIPHIYSSI IDSKTGNTRP EDVKTLLDIV KKIVQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.615 176.600 0.025 0.000 0.988 2 K CA 0.000 56.302 56.287 0.025 0.000 0.838 2 K CB 0.000 32.518 32.500 0.031 0.000 1.064 3 L N 1.694 122.940 121.223 0.039 0.000 2.693 3 L HA 0.180 4.520 4.340 -0.000 0.000 0.235 3 L C 0.490 177.401 176.870 0.067 0.000 1.127 3 L CA -0.029 54.839 54.840 0.045 0.000 0.914 3 L CB 0.907 42.995 42.059 0.049 0.000 1.193 3 L HN 0.696 nan 8.230 nan 0.000 0.502 4 T N -2.721 111.876 114.554 0.071 0.000 2.895 4 T HA 0.542 4.891 4.350 -0.000 0.000 0.283 4 T C -2.716 171.975 174.700 -0.016 0.000 1.014 4 T CA -2.326 59.826 62.100 0.088 0.000 1.037 4 T CB 1.922 70.884 68.868 0.157 0.000 1.006 4 T HN -0.274 nan 8.240 nan 0.000 0.468 5 P HA 0.180 nan 4.420 nan 0.000 0.270 5 P C -0.302 176.749 177.300 -0.415 0.000 1.223 5 P CA -0.444 62.438 63.100 -0.365 0.000 0.785 5 P CB 0.304 31.573 31.700 -0.719 0.000 0.923 6 N N 1.531 120.095 118.700 -0.227 0.000 2.968 6 N HA 0.074 4.814 4.740 -0.000 0.000 0.271 6 N C -1.006 174.537 175.510 0.054 0.000 1.174 6 N CA -0.189 52.839 53.050 -0.037 0.000 1.096 6 N CB -1.044 37.460 38.487 0.029 0.000 1.403 6 N HN 0.216 nan 8.380 nan 0.000 0.522 7 Y N 1.403 121.764 120.300 0.103 0.000 2.497 7 Y HA 0.040 4.590 4.550 -0.000 0.000 0.334 7 Y C 0.483 176.399 175.900 0.026 0.000 1.199 7 Y CA -0.260 57.869 58.100 0.048 0.000 1.425 7 Y CB 0.187 38.601 38.460 -0.077 0.000 1.291 7 Y HN 0.320 nan 8.280 nan 0.000 0.562 8 Y N 3.973 124.215 120.300 -0.096 0.000 2.465 8 Y HA 0.168 4.718 4.550 0.000 0.000 0.331 8 Y C 0.744 176.533 175.900 -0.185 0.000 1.102 8 Y CA -0.987 56.825 58.100 -0.479 0.000 1.358 8 Y CB 0.222 38.361 38.460 -0.535 0.000 1.213 8 Y HN 0.729 nan 8.280 nan 0.000 0.525 9 R N 4.232 124.278 120.500 -0.757 0.000 3.502 9 R HA -0.313 4.027 4.340 -0.000 0.000 0.266 9 R C -0.078 176.081 176.300 -0.235 0.000 1.077 9 R CA 1.173 56.963 56.100 -0.517 0.000 0.718 9 R CB -1.616 28.319 30.300 -0.609 0.000 1.120 9 R HN 0.968 nan 8.270 nan 0.000 0.457 10 D N -1.955 118.368 120.400 -0.128 0.000 2.955 10 D HA -0.223 4.416 4.640 -0.000 0.000 0.226 10 D C 0.916 177.057 176.300 -0.265 0.000 1.178 10 D CA 1.975 55.903 54.000 -0.120 0.000 0.808 10 D CB -0.161 40.555 40.800 -0.140 0.000 1.099 10 D HN 0.567 nan 8.370 nan 0.000 0.421 11 R N -1.248 119.159 120.500 -0.155 0.000 2.428 11 R HA 0.412 4.752 4.340 -0.000 0.000 0.193 11 R C -0.473 175.776 176.300 -0.085 0.000 0.852 11 R CA 0.774 56.756 56.100 -0.197 0.000 1.055 11 R CB 1.214 31.459 30.300 -0.091 0.000 1.343 11 R HN 0.018 nan 8.270 nan 0.000 0.655 12 V N 0.187 120.177 119.914 0.128 0.000 2.638 12 V HA 0.440 4.559 4.120 -0.000 0.000 0.306 12 V C -1.224 175.032 176.094 0.269 0.000 1.052 12 V CA -1.092 61.321 62.300 0.189 0.000 0.885 12 V CB 1.690 33.592 31.823 0.132 0.000 0.999 12 V HN 0.282 nan 8.190 nan 0.000 0.424 13 C N 6.379 125.826 119.300 0.245 0.000 2.482 13 C HA 0.693 5.153 4.460 -0.000 0.000 0.317 13 C C -0.185 174.839 174.990 0.058 0.000 1.197 13 C CA -0.642 58.437 59.018 0.101 0.000 1.432 13 C CB 0.346 28.000 27.740 -0.142 0.000 2.062 13 C HN 0.896 nan 8.230 nan 0.000 0.471 14 L N 4.470 125.723 121.223 0.050 0.000 2.452 14 L HA 0.356 4.696 4.340 -0.000 0.000 0.267 14 L C 0.270 177.083 176.870 -0.095 0.000 1.188 14 L CA 0.278 55.130 54.840 0.020 0.000 0.821 14 L CB 0.420 42.483 42.059 0.007 0.000 1.102 14 L HN 0.758 nan 8.230 nan 0.000 0.470 15 N N 1.072 119.668 118.700 -0.173 0.000 2.461 15 N HA 0.601 5.341 4.740 -0.000 0.000 0.284 15 N C -1.299 174.126 175.510 -0.140 0.000 1.049 15 N CA -0.598 52.272 53.050 -0.300 0.000 0.889 15 N CB 1.691 39.692 38.487 -0.810 0.000 1.365 15 N HN 0.411 nan 8.380 nan 0.000 0.499 16 V N 0.722 120.635 119.914 -0.002 0.000 3.159 16 V HA 0.623 4.743 4.120 -0.000 0.000 0.308 16 V C -0.754 175.421 176.094 0.136 0.000 1.190 16 V CA -1.022 61.355 62.300 0.128 0.000 1.037 16 V CB 1.595 33.453 31.823 0.059 0.000 1.060 16 V HN 0.418 nan 8.190 nan 0.000 0.437 17 L N 2.236 123.551 121.223 0.153 0.000 2.357 17 L HA 0.832 5.172 4.340 -0.000 0.000 0.273 17 L C 0.677 177.561 176.870 0.025 0.000 1.080 17 L CA -0.330 54.525 54.840 0.026 0.000 0.803 17 L CB 1.559 43.580 42.059 -0.063 0.000 1.174 17 L HN 1.020 nan 8.230 nan 0.000 0.443 18 A N 1.093 123.913 122.820 0.001 0.000 2.306 18 A HA 0.556 4.876 4.320 -0.000 0.000 0.314 18 A C 0.870 178.488 177.584 0.058 0.000 1.164 18 A CA -0.023 52.049 52.037 0.058 0.000 0.822 18 A CB 1.123 20.200 19.000 0.129 0.000 1.130 18 A HN 0.914 nan 8.150 nan 0.000 0.496 19 G N 0.290 109.134 108.800 0.073 0.000 2.777 19 G HA2 0.377 4.337 3.960 -0.000 0.000 0.211 19 G HA3 0.377 4.337 3.960 -0.000 0.000 0.211 19 G C 0.505 175.461 174.900 0.094 0.000 1.149 19 G CA 1.024 46.159 45.100 0.059 0.000 0.785 19 G HN 1.670 nan 8.290 nan 0.000 0.536 20 S N -2.176 113.616 115.700 0.155 0.000 2.656 20 S HA 0.340 4.809 4.470 -0.000 0.000 0.265 20 S C 0.289 174.980 174.600 0.151 0.000 1.132 20 S CA -0.643 57.646 58.200 0.148 0.000 0.819 20 S CB 1.172 64.404 63.200 0.052 0.000 1.119 20 S HN -0.036 nan 8.310 nan 0.000 0.476 21 K N 0.362 120.701 120.400 -0.102 0.000 2.057 21 K HA -0.046 4.274 4.320 -0.000 0.000 0.206 21 K C 1.021 177.559 176.600 -0.103 0.000 1.050 21 K CA 1.802 57.901 56.287 -0.314 0.000 0.935 21 K CB -0.335 31.872 32.500 -0.488 0.000 0.715 21 K HN 0.517 nan 8.250 nan 0.000 0.439 22 D N 0.615 120.982 120.400 -0.055 0.000 2.144 22 D HA -0.163 4.477 4.640 -0.000 0.000 0.199 22 D C 1.655 177.967 176.300 0.020 0.000 0.984 22 D CA 1.085 55.074 54.000 -0.018 0.000 0.834 22 D CB -0.319 40.472 40.800 -0.014 0.000 0.955 22 D HN 0.134 nan 8.370 nan 0.000 0.465 23 N N 0.833 119.558 118.700 0.042 0.000 2.166 23 N HA -0.113 4.627 4.740 -0.000 0.000 0.186 23 N C 1.610 177.174 175.510 0.090 0.000 1.019 23 N CA 1.478 54.565 53.050 0.062 0.000 0.856 23 N CB -0.151 38.377 38.487 0.069 0.000 0.993 23 N HN 0.065 nan 8.380 nan 0.000 0.426 24 A N 0.796 123.695 122.820 0.131 0.000 1.908 24 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 24 A C 2.293 179.953 177.584 0.128 0.000 1.181 24 A CA 1.377 53.512 52.037 0.164 0.000 0.627 24 A CB -0.687 18.494 19.000 0.301 0.000 0.818 24 A HN 0.358 nan 8.150 nan 0.000 0.445 25 R N -0.459 120.092 120.500 0.084 0.000 2.073 25 R HA -0.108 4.231 4.340 -0.000 0.000 0.234 25 R C 2.355 178.721 176.300 0.111 0.000 1.134 25 R CA 1.468 57.623 56.100 0.092 0.000 0.952 25 R CB -0.428 29.895 30.300 0.038 0.000 0.850 25 R HN 0.452 nan 8.270 nan 0.000 0.433 26 A N 0.965 123.828 122.820 0.072 0.000 1.933 26 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 26 A C 2.171 179.786 177.584 0.053 0.000 1.175 26 A CA 1.255 53.323 52.037 0.051 0.000 0.628 26 A CB -0.432 18.587 19.000 0.032 0.000 0.814 26 A HN 0.342 nan 8.150 nan 0.000 0.444 27 I N -2.197 118.417 120.570 0.074 0.000 2.179 27 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 27 I C 2.424 178.588 176.117 0.077 0.000 1.088 27 I CA 1.587 62.926 61.300 0.064 0.000 1.357 27 I CB -0.373 37.675 38.000 0.080 0.000 1.051 27 I HN 0.492 nan 8.210 nan 0.000 0.409 28 Y N 1.379 121.672 120.300 -0.012 0.000 2.207 28 Y HA -0.349 4.201 4.550 -0.000 0.000 0.287 28 Y C 2.689 178.565 175.900 -0.041 0.000 1.156 28 Y CA 2.197 60.280 58.100 -0.028 0.000 1.182 28 Y CB -0.374 38.076 38.460 -0.017 0.000 0.979 28 Y HN 0.234 nan 8.280 nan 0.000 0.521 29 Q N -0.457 119.327 119.800 -0.028 0.000 2.083 29 Q HA -0.098 4.242 4.340 -0.000 0.000 0.198 29 Q C 2.356 178.286 176.000 -0.117 0.000 0.969 29 Q CA 1.345 57.085 55.803 -0.105 0.000 0.838 29 Q CB -0.371 28.359 28.738 -0.014 0.000 0.900 29 Q HN 0.469 nan 8.270 nan 0.000 0.436 30 A N 0.800 123.579 122.820 -0.068 0.000 1.940 30 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 30 A C 2.137 179.667 177.584 -0.091 0.000 1.176 30 A CA 1.657 53.655 52.037 -0.065 0.000 0.631 30 A CB -0.846 18.129 19.000 -0.041 0.000 0.814 30 A HN 0.543 nan 8.150 nan 0.000 0.446 31 A N -1.151 121.597 122.820 -0.118 0.000 2.238 31 A HA 0.301 4.621 4.320 -0.000 0.000 0.208 31 A C 0.628 178.114 177.584 -0.164 0.000 1.177 31 A CA 0.731 52.701 52.037 -0.113 0.000 0.804 31 A CB -0.571 18.375 19.000 -0.090 0.000 0.823 31 A HN 0.588 nan 8.150 nan 0.000 0.482 32 E N -2.410 117.649 120.200 -0.236 0.000 2.403 32 E HA -0.287 4.063 4.350 -0.000 0.000 0.241 32 E C 0.972 177.187 176.600 -0.643 0.000 1.201 32 E CA 0.495 56.705 56.400 -0.316 0.000 0.721 32 E CB -1.947 27.688 29.700 -0.108 0.000 1.245 32 E HN 1.451 nan 8.360 nan 0.000 0.392 33 G N -0.029 108.279 108.800 -0.820 0.000 2.225 33 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.254 33 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.254 33 G C 0.161 174.752 174.900 -0.516 0.000 0.988 33 G CA 0.319 44.824 45.100 -0.991 0.000 0.625 33 G HN 0.480 nan 8.290 nan 0.000 0.527 34 H N 0.065 119.051 119.070 -0.140 0.000 2.794 34 H HA 0.578 5.133 4.556 -0.000 0.000 0.256 34 H C 0.077 175.378 175.328 -0.044 0.000 1.637 34 H CA 0.746 56.770 56.048 -0.041 0.000 1.222 34 H CB -0.059 29.725 29.762 0.036 0.000 1.545 34 H HN 0.406 nan 8.280 nan 0.000 0.518 35 V N 1.319 121.249 119.914 0.026 0.000 3.087 35 V HA 0.359 4.479 4.120 -0.000 0.000 0.306 35 V C -1.419 174.691 176.094 0.027 0.000 1.187 35 V CA -0.883 61.431 62.300 0.023 0.000 0.999 35 V CB 3.111 34.953 31.823 0.033 0.000 1.049 35 V HN 0.269 nan 8.190 nan 0.000 0.431 36 L N 5.306 126.499 121.223 -0.049 0.000 2.313 36 L HA 0.644 4.984 4.340 -0.000 0.000 0.283 36 L C -0.705 176.137 176.870 -0.048 0.000 1.013 36 L CA -0.867 53.931 54.840 -0.069 0.000 0.816 36 L CB 1.968 43.910 42.059 -0.195 0.000 1.236 36 L HN 0.413 nan 8.230 nan 0.000 0.419 37 V N 2.391 122.297 119.914 -0.013 0.000 2.383 37 V HA 0.425 4.545 4.120 -0.000 0.000 0.275 37 V C 0.741 176.805 176.094 -0.050 0.000 1.036 37 V CA -0.512 61.783 62.300 -0.008 0.000 0.889 37 V CB 1.320 33.159 31.823 0.027 0.000 0.985 37 V HN 0.860 nan 8.190 nan 0.000 0.459 38 G N 4.045 112.821 108.800 -0.040 0.000 2.353 38 G HA2 0.530 4.489 3.960 -0.000 0.000 0.284 38 G HA3 0.530 4.489 3.960 -0.000 0.000 0.284 38 G C -0.792 174.024 174.900 -0.140 0.000 1.172 38 G CA -0.201 44.870 45.100 -0.049 0.000 0.854 38 G HN 0.559 nan 8.290 nan 0.000 0.485 39 V N 3.671 123.489 119.914 -0.160 0.000 2.588 39 V HA 0.369 4.489 4.120 -0.000 0.000 0.304 39 V C 0.017 176.075 176.094 -0.060 0.000 1.042 39 V CA -0.730 61.442 62.300 -0.213 0.000 0.877 39 V CB 1.780 33.361 31.823 -0.403 0.000 0.996 39 V HN 0.610 nan 8.190 nan 0.000 0.425 40 L N 3.723 124.933 121.223 -0.022 0.000 2.276 40 L HA 0.307 4.647 4.340 -0.000 0.000 0.286 40 L C 1.710 178.650 176.870 0.116 0.000 1.061 40 L CA -0.193 54.648 54.840 0.003 0.000 0.807 40 L CB 1.785 43.806 42.059 -0.064 0.000 1.177 40 L HN 0.912 nan 8.230 nan 0.000 0.429 41 S N 1.940 117.706 115.700 0.109 0.000 2.400 41 S HA -0.245 4.225 4.470 -0.000 0.000 0.232 41 S C 1.674 176.374 174.600 0.166 0.000 1.025 41 S CA 1.116 59.423 58.200 0.177 0.000 0.993 41 S CB -0.223 63.024 63.200 0.079 0.000 0.808 41 S HN 0.714 nan 8.310 nan 0.000 0.478 42 K N 1.379 121.810 120.400 0.052 0.000 2.442 42 K HA -0.004 4.316 4.320 -0.000 0.000 0.198 42 K C 0.782 177.340 176.600 -0.070 0.000 1.044 42 K CA 1.021 57.307 56.287 -0.002 0.000 0.948 42 K CB -0.240 32.245 32.500 -0.025 0.000 0.762 42 K HN 0.318 nan 8.250 nan 0.000 0.472 43 N N -0.075 118.520 118.700 -0.175 0.000 2.398 43 N HA -0.012 4.728 4.740 -0.000 0.000 0.188 43 N C -0.914 174.178 175.510 -0.697 0.000 1.122 43 N CA 0.496 53.273 53.050 -0.455 0.000 0.866 43 N CB 0.271 38.402 38.487 -0.593 0.000 0.970 43 N HN 0.111 nan 8.380 nan 0.000 0.462 44 Y N -0.242 120.056 120.300 -0.005 0.000 2.499 44 Y HA 0.356 4.906 4.550 -0.000 0.000 0.347 44 Y C -1.455 174.445 175.900 -0.000 0.000 0.987 44 Y CA -2.026 56.075 58.100 0.001 0.000 1.044 44 Y CB 1.601 40.062 38.460 0.002 0.000 1.245 44 Y HN -0.152 nan 8.280 nan 0.000 0.461 45 P HA 0.010 nan 4.420 nan 0.000 0.231 45 P C -0.855 176.493 177.300 0.079 0.000 1.168 45 P CA 1.070 64.218 63.100 0.080 0.000 0.779 45 P CB 0.616 32.351 31.700 0.059 0.000 0.844 46 D N -3.466 116.994 120.400 0.100 0.000 2.665 46 D HA 0.101 4.741 4.640 -0.000 0.000 0.287 46 D C 0.692 177.017 176.300 0.041 0.000 1.266 46 D CA -0.889 53.146 54.000 0.058 0.000 0.830 46 D CB 0.525 41.347 40.800 0.037 0.000 1.356 46 D HN -0.363 nan 8.370 nan 0.000 0.437 47 V N 0.262 120.182 119.914 0.010 0.000 2.295 47 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 47 V C 1.433 177.498 176.094 -0.048 0.000 1.049 47 V CA 2.219 64.506 62.300 -0.021 0.000 1.024 47 V CB -0.649 31.164 31.823 -0.017 0.000 0.648 47 V HN 0.605 nan 8.190 nan 0.000 0.447 48 D N 0.455 120.838 120.400 -0.029 0.000 2.117 48 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 48 D C 2.466 178.731 176.300 -0.058 0.000 0.987 48 D CA 1.897 55.874 54.000 -0.037 0.000 0.829 48 D CB -0.327 40.463 40.800 -0.017 0.000 0.961 48 D HN 0.606 nan 8.370 nan 0.000 0.460 49 S N 0.770 116.448 115.700 -0.037 0.000 2.368 49 S HA -0.083 4.387 4.470 -0.000 0.000 0.224 49 S C 2.228 176.676 174.600 -0.254 0.000 1.029 49 S CA 1.321 59.499 58.200 -0.037 0.000 0.988 49 S CB -0.428 62.828 63.200 0.094 0.000 0.838 49 S HN 0.240 nan 8.310 nan 0.000 0.462 50 A N 1.634 124.216 122.820 -0.396 0.000 1.883 50 A HA 0.026 4.346 4.320 -0.000 0.000 0.217 50 A C 2.457 179.732 177.584 -0.515 0.000 1.186 50 A CA 1.794 53.292 52.037 -0.898 0.000 0.624 50 A CB -1.253 17.460 19.000 -0.477 0.000 0.822 50 A HN 0.456 nan 8.150 nan 0.000 0.444 51 V N -0.021 119.738 119.914 -0.258 0.000 2.343 51 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 51 V C 2.500 178.512 176.094 -0.136 0.000 1.051 51 V CA 2.405 64.610 62.300 -0.158 0.000 1.036 51 V CB -0.644 31.122 31.823 -0.095 0.000 0.654 51 V HN 0.548 nan 8.190 nan 0.000 0.451 52 K N -0.303 120.020 120.400 -0.129 0.000 2.026 52 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 52 K C 1.057 177.617 176.600 -0.068 0.000 1.048 52 K CA 1.376 57.616 56.287 -0.078 0.000 0.929 52 K CB -0.197 32.271 32.500 -0.052 0.000 0.713 52 K HN 0.485 nan 8.250 nan 0.000 0.439 56 E N 0.529 120.734 120.200 0.009 0.000 2.058 56 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 56 E C 1.165 177.736 176.600 -0.047 0.000 0.997 56 E CA 1.850 58.230 56.400 -0.033 0.000 0.801 56 E CB -0.103 29.559 29.700 -0.064 0.000 0.746 56 E HN 0.265 nan 8.360 nan 0.000 0.450 57 Y N 0.618 120.894 120.300 -0.040 0.000 2.128 57 Y HA -0.264 4.285 4.550 -0.000 0.000 0.284 57 Y C 2.483 178.333 175.900 -0.083 0.000 1.154 57 Y CA 1.279 59.351 58.100 -0.048 0.000 1.149 57 Y CB -0.513 37.930 38.460 -0.029 0.000 0.976 57 Y HN 0.064 nan 8.280 nan 0.000 0.505 58 A N -0.000 122.877 122.820 0.096 0.000 1.948 58 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 58 A C 2.409 179.958 177.584 -0.059 0.000 1.177 58 A CA 2.022 54.055 52.037 -0.006 0.000 0.636 58 A CB -1.293 17.701 19.000 -0.010 0.000 0.815 58 A HN 0.449 nan 8.150 nan 0.000 0.449 59 A N -0.450 122.342 122.820 -0.047 0.000 1.969 59 A HA 0.026 4.346 4.320 -0.000 0.000 0.218 59 A C 2.082 179.613 177.584 -0.088 0.000 1.169 59 A CA 1.363 53.362 52.037 -0.063 0.000 0.635 59 A CB -0.524 18.447 19.000 -0.049 0.000 0.810 59 A HN 0.486 nan 8.150 nan 0.000 0.445 60 L N -0.527 120.637 121.223 -0.098 0.000 2.275 60 L HA -0.001 4.339 4.340 -0.000 0.000 0.215 60 L C 1.549 178.300 176.870 -0.199 0.000 1.119 60 L CA 1.092 55.865 54.840 -0.113 0.000 0.790 60 L CB -0.279 41.719 42.059 -0.102 0.000 0.919 60 L HN 0.675 nan 8.230 nan 0.000 0.443 61 I N -4.959 115.418 120.570 -0.321 0.000 3.426 61 I HA 0.284 4.454 4.170 -0.000 0.000 0.329 61 I C -0.778 174.871 176.117 -0.781 0.000 1.553 61 I CA -0.477 60.337 61.300 -0.810 0.000 1.019 61 I CB 0.382 37.925 38.000 -0.761 0.000 1.376 61 I HN -0.089 nan 8.210 nan 0.000 0.525 62 D N 2.305 122.485 120.400 -0.365 0.000 2.772 62 D HA -0.275 4.365 4.640 -0.000 0.000 0.233 62 D C 0.610 176.823 176.300 -0.145 0.000 1.143 62 D CA 1.497 55.384 54.000 -0.188 0.000 0.700 62 D CB -1.475 39.277 40.800 -0.080 0.000 1.076 62 D HN 0.841 nan 8.370 nan 0.000 0.430 63 N N -1.913 116.702 118.700 -0.142 0.000 2.863 63 N HA -0.261 4.479 4.740 -0.000 0.000 0.245 63 N C 0.283 175.750 175.510 -0.072 0.000 1.001 63 N CA 1.317 54.319 53.050 -0.080 0.000 0.901 63 N CB -1.082 37.382 38.487 -0.039 0.000 1.124 63 N HN 0.583 nan 8.380 nan 0.000 0.582 64 A N 0.108 122.853 122.820 -0.125 0.000 3.004 64 A HA 0.357 4.677 4.320 -0.000 0.000 0.254 64 A C 0.229 177.789 177.584 -0.041 0.000 1.857 64 A CA 0.138 52.143 52.037 -0.054 0.000 1.460 64 A CB -0.588 18.431 19.000 0.030 0.000 0.963 64 A HN 0.380 nan 8.150 nan 0.000 0.624 65 L N 0.571 121.780 121.223 -0.023 0.000 2.346 65 L HA 0.695 5.035 4.340 -0.000 0.000 0.276 65 L C -0.113 176.774 176.870 0.029 0.000 1.006 65 L CA -0.138 54.691 54.840 -0.017 0.000 0.817 65 L CB 2.132 44.178 42.059 -0.022 0.000 1.272 65 L HN 0.090 nan 8.230 nan 0.000 0.421 66 S N 4.090 119.810 115.700 0.033 0.000 2.530 66 S HA 0.632 5.102 4.470 -0.000 0.000 0.322 66 S C -0.814 173.837 174.600 0.085 0.000 1.085 66 S CA -0.599 57.688 58.200 0.144 0.000 1.096 66 S CB 0.812 64.099 63.200 0.146 0.000 0.988 66 S HN 0.508 nan 8.310 nan 0.000 0.466 67 V N 5.167 125.127 119.914 0.077 0.000 2.488 67 V HA 0.522 4.642 4.120 -0.000 0.000 0.277 67 V C 1.188 177.311 176.094 0.048 0.000 1.046 67 V CA -0.034 62.282 62.300 0.026 0.000 0.986 67 V CB 0.829 32.651 31.823 -0.001 0.000 0.989 67 V HN 0.934 nan 8.190 nan 0.000 0.475 68 G N 3.445 112.262 108.800 0.029 0.000 2.400 68 G HA2 0.530 4.489 3.960 -0.000 0.000 0.333 68 G HA3 0.530 4.489 3.960 -0.000 0.000 0.333 68 G C 0.515 175.421 174.900 0.010 0.000 1.143 68 G CA -0.707 44.410 45.100 0.028 0.000 0.914 68 G HN 0.663 nan 8.290 nan 0.000 0.480 69 L N 1.590 122.813 121.223 -0.000 0.000 2.056 69 L HA 0.210 4.549 4.340 -0.000 0.000 0.207 69 L C 1.564 178.420 176.870 -0.024 0.000 1.078 69 L CA 1.299 56.134 54.840 -0.009 0.000 0.749 69 L CB -0.509 41.539 42.059 -0.018 0.000 0.901 69 L HN 0.874 nan 8.230 nan 0.000 0.433 70 G N -0.919 107.849 108.800 -0.053 0.000 3.035 70 G HA2 0.236 4.196 3.960 -0.000 0.000 0.674 70 G HA3 0.236 4.196 3.960 -0.000 0.000 0.674 70 G C 0.364 175.220 174.900 -0.074 0.000 1.159 70 G CA -0.446 44.610 45.100 -0.074 0.000 1.098 70 G HN 0.768 nan 8.290 nan 0.000 0.473 71 A N 0.944 123.697 122.820 -0.112 0.000 2.832 71 A HA 0.362 4.682 4.320 -0.000 0.000 0.280 71 A C 2.608 180.121 177.584 -0.119 0.000 1.464 71 A CA 1.851 53.843 52.037 -0.075 0.000 0.804 71 A CB -1.367 17.645 19.000 0.020 0.000 1.020 71 A HN 3.134 nan 8.150 nan 0.000 0.563 72 G N -1.332 107.344 108.800 -0.207 0.000 2.153 72 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.252 72 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.252 72 G C -0.096 174.785 174.900 -0.031 0.000 0.994 72 G CA 1.016 45.997 45.100 -0.198 0.000 0.698 72 G HN 1.689 nan 8.290 nan 0.000 0.521 73 D N 0.759 121.150 120.400 -0.014 0.000 2.382 73 D HA 0.275 4.915 4.640 -0.000 0.000 0.259 73 D C -0.010 176.304 176.300 0.023 0.000 1.224 73 D CA -1.626 52.385 54.000 0.019 0.000 0.894 73 D CB 1.176 41.982 40.800 0.012 0.000 1.127 73 D HN 0.216 nan 8.370 nan 0.000 0.487 74 P HA -0.073 nan 4.420 nan 0.000 0.223 74 P C 0.905 178.225 177.300 0.033 0.000 1.151 74 P CA 0.556 63.681 63.100 0.042 0.000 0.787 74 P CB 0.324 32.057 31.700 0.055 0.000 0.788 75 R N -0.258 120.259 120.500 0.028 0.000 2.285 75 R HA -0.024 4.316 4.340 -0.000 0.000 0.213 75 R C 1.893 178.205 176.300 0.020 0.000 1.068 75 R CA 0.728 56.842 56.100 0.024 0.000 1.004 75 R CB -0.321 29.991 30.300 0.021 0.000 0.873 75 R HN 0.246 nan 8.270 nan 0.000 0.467 76 Q N -0.495 119.316 119.800 0.019 0.000 2.319 76 Q HA 0.087 4.427 4.340 -0.000 0.000 0.202 76 Q C 1.605 177.614 176.000 0.015 0.000 0.896 76 Q CA 0.335 56.148 55.803 0.017 0.000 0.942 76 Q CB 0.888 29.634 28.738 0.014 0.000 1.083 76 Q HN 0.142 nan 8.270 nan 0.000 0.510 77 S N -0.157 115.554 115.700 0.017 0.000 2.368 77 S HA -0.049 4.421 4.470 -0.000 0.000 0.225 77 S C 1.264 175.869 174.600 0.008 0.000 1.030 77 S CA 0.370 58.579 58.200 0.015 0.000 0.999 77 S CB 0.068 63.283 63.200 0.024 0.000 0.844 77 S HN 0.120 nan 8.310 nan 0.000 0.459 81 S N 0.383 116.073 115.700 -0.017 0.000 2.370 81 S HA -0.272 4.198 4.470 -0.000 0.000 0.226 81 S C 1.723 176.308 174.600 -0.025 0.000 1.033 81 S CA 2.456 60.642 58.200 -0.024 0.000 1.011 81 S CB -0.183 63.004 63.200 -0.021 0.000 0.852 81 S HN 0.690 nan 8.310 nan 0.000 0.457 82 Q N 0.333 120.121 119.800 -0.019 0.000 2.046 82 Q HA 0.023 4.363 4.340 -0.000 0.000 0.200 82 Q C 2.213 178.197 176.000 -0.028 0.000 0.975 82 Q CA 1.140 56.931 55.803 -0.020 0.000 0.836 82 Q CB -0.333 28.396 28.738 -0.014 0.000 0.896 82 Q HN 0.492 nan 8.270 nan 0.000 0.428 83 I N 0.590 121.141 120.570 -0.031 0.000 2.127 83 I HA -0.303 3.867 4.170 -0.000 0.000 0.241 83 I C 2.272 178.363 176.117 -0.044 0.000 1.075 83 I CA 1.132 62.404 61.300 -0.046 0.000 1.334 83 I CB -0.219 37.750 38.000 -0.051 0.000 1.040 83 I HN 0.101 nan 8.210 nan 0.000 0.405 84 S N -0.125 115.553 115.700 -0.037 0.000 2.382 84 S HA -0.274 4.196 4.470 -0.000 0.000 0.228 84 S C 1.892 176.471 174.600 -0.036 0.000 1.027 84 S CA 1.303 59.480 58.200 -0.037 0.000 0.991 84 S CB -0.368 62.808 63.200 -0.040 0.000 0.823 84 S HN 0.476 nan 8.310 nan 0.000 0.469 85 Q N 1.013 120.792 119.800 -0.035 0.000 2.077 85 Q HA -0.250 4.090 4.340 -0.000 0.000 0.206 85 Q C 2.079 178.062 176.000 -0.028 0.000 0.989 85 Q CA 1.704 57.488 55.803 -0.031 0.000 0.853 85 Q CB -0.129 28.592 28.738 -0.028 0.000 0.907 85 Q HN 0.614 nan 8.270 nan 0.000 0.418 86 Q N -0.929 118.852 119.800 -0.031 0.000 2.163 86 Q HA -0.040 4.300 4.340 -0.000 0.000 0.198 86 Q C 2.151 178.132 176.000 -0.031 0.000 0.954 86 Q CA 1.181 56.966 55.803 -0.030 0.000 0.851 86 Q CB 0.378 29.096 28.738 -0.034 0.000 0.928 86 Q HN 0.241 nan 8.270 nan 0.000 0.459 87 V N 0.531 120.423 119.914 -0.036 0.000 2.453 87 V HA -0.159 3.961 4.120 -0.000 0.000 0.247 87 V C 0.448 176.528 176.094 -0.024 0.000 1.048 87 V CA 0.757 63.036 62.300 -0.035 0.000 1.049 87 V CB -0.257 31.540 31.823 -0.043 0.000 0.672 87 V HN 0.454 nan 8.190 nan 0.000 0.457 88 Q N -0.832 118.954 119.800 -0.022 0.000 2.453 88 Q HA -0.155 4.185 4.340 -0.000 0.000 0.330 88 Q C -2.205 173.790 176.000 -0.008 0.000 1.417 88 Q CA 0.680 56.474 55.803 -0.015 0.000 0.902 88 Q CB -1.687 27.044 28.738 -0.011 0.000 1.154 88 Q HN 0.493 nan 8.270 nan 0.000 0.395 89 P HA 0.065 nan 4.420 nan 0.000 0.282 89 P C 0.450 177.763 177.300 0.022 0.000 1.287 89 P CA -0.135 62.968 63.100 0.004 0.000 0.792 89 P CB 0.617 32.322 31.700 0.008 0.000 1.163 90 Q N -1.875 117.948 119.800 0.038 0.000 2.311 90 Q HA -0.030 4.309 4.340 -0.000 0.000 0.203 90 Q C 0.660 176.736 176.000 0.126 0.000 0.954 90 Q CA 1.057 56.898 55.803 0.063 0.000 0.885 90 Q CB 0.051 28.812 28.738 0.039 0.000 0.963 90 Q HN 0.502 nan 8.270 nan 0.000 0.471 91 H N -0.955 118.123 119.070 0.013 0.000 2.954 91 H HA 0.421 4.977 4.556 -0.000 0.000 0.361 91 H C -1.861 173.487 175.328 0.033 0.000 1.122 91 H CA -0.557 55.512 56.048 0.035 0.000 1.217 91 H CB 1.699 31.477 29.762 0.026 0.000 1.776 91 H HN -0.181 nan 8.280 nan 0.000 0.533 92 V N 4.776 124.399 119.914 -0.485 0.000 2.638 92 V HA 0.213 4.333 4.120 -0.000 0.000 0.306 92 V C -0.170 175.739 176.094 -0.309 0.000 1.052 92 V CA -1.027 61.127 62.300 -0.243 0.000 0.885 92 V CB 1.974 33.706 31.823 -0.151 0.000 0.999 92 V HN 0.713 nan 8.190 nan 0.000 0.424 93 N N 3.959 122.622 118.700 -0.061 0.000 2.434 93 N HA 0.436 5.176 4.740 -0.000 0.000 0.272 93 N C -0.788 174.721 175.510 -0.002 0.000 1.040 93 N CA -0.388 52.679 53.050 0.029 0.000 0.956 93 N CB 1.809 40.364 38.487 0.115 0.000 1.108 93 N HN 0.575 nan 8.380 nan 0.000 0.481 94 Q N 0.754 120.556 119.800 0.003 0.000 2.484 94 Q HA 0.442 4.782 4.340 -0.000 0.000 0.285 94 Q C -0.270 175.757 176.000 0.045 0.000 1.097 94 Q CA -0.819 54.991 55.803 0.011 0.000 0.802 94 Q CB 2.558 31.291 28.738 -0.008 0.000 1.444 94 Q HN 0.435 nan 8.270 nan 0.000 0.429 95 V N -1.392 118.558 119.914 0.059 0.000 3.134 95 V HA 0.378 4.498 4.120 -0.000 0.000 0.313 95 V C 1.125 177.310 176.094 0.152 0.000 1.069 95 V CA -0.441 61.929 62.300 0.117 0.000 1.048 95 V CB 0.396 32.285 31.823 0.110 0.000 1.119 95 V HN 0.869 nan 8.190 nan 0.000 0.461 96 F N 1.853 121.842 119.950 0.064 0.000 2.161 96 F HA -0.147 4.380 4.527 -0.000 0.000 0.300 96 F C 2.374 178.203 175.800 0.048 0.000 1.089 96 F CA 2.455 60.495 58.000 0.067 0.000 1.282 96 F CB -0.212 38.831 39.000 0.072 0.000 1.010 96 F HN 0.777 nan 8.300 nan 0.000 0.485 97 T N -2.956 111.730 114.554 0.219 0.000 3.148 97 T HA 0.165 4.515 4.350 -0.000 0.000 0.253 97 T C 1.787 176.500 174.700 0.021 0.000 1.134 97 T CA 0.595 62.764 62.100 0.115 0.000 1.051 97 T CB -0.336 68.624 68.868 0.155 0.000 0.959 97 T HN 0.304 nan 8.240 nan 0.000 0.525 98 G N 0.361 109.165 108.800 0.006 0.000 3.044 98 G HA2 0.250 4.210 3.960 -0.000 0.000 0.223 98 G HA3 0.250 4.210 3.960 -0.000 0.000 0.223 98 G C 1.256 176.129 174.900 -0.045 0.000 1.123 98 G CA 0.043 45.136 45.100 -0.012 0.000 0.765 98 G HN 0.406 nan 8.290 nan 0.000 0.546 99 V N 1.755 121.619 119.914 -0.083 0.000 2.287 99 V HA -0.112 4.008 4.120 -0.000 0.000 0.248 99 V C 3.084 179.123 176.094 -0.091 0.000 1.053 99 V CA 2.398 64.640 62.300 -0.096 0.000 1.027 99 V CB -0.879 30.857 31.823 -0.145 0.000 0.646 99 V HN 0.372 nan 8.190 nan 0.000 0.447 100 G N -0.505 108.234 108.800 -0.100 0.000 2.433 100 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.216 100 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.216 100 G C 1.780 176.645 174.900 -0.058 0.000 1.186 100 G CA 1.095 46.151 45.100 -0.075 0.000 0.779 100 G HN 0.622 nan 8.290 nan 0.000 0.543 101 A N 0.458 123.250 122.820 -0.048 0.000 1.933 101 A HA 0.027 4.347 4.320 -0.000 0.000 0.218 101 A C 2.701 180.257 177.584 -0.046 0.000 1.175 101 A CA 2.286 54.301 52.037 -0.038 0.000 0.628 101 A CB -0.575 18.411 19.000 -0.024 0.000 0.814 101 A HN 0.319 nan 8.150 nan 0.000 0.444 102 S N -0.939 114.729 115.700 -0.053 0.000 2.368 102 S HA -0.118 4.351 4.470 -0.000 0.000 0.224 102 S C 2.145 176.696 174.600 -0.082 0.000 1.029 102 S CA 1.493 59.657 58.200 -0.060 0.000 0.988 102 S CB -0.286 62.877 63.200 -0.060 0.000 0.838 102 S HN 0.644 nan 8.310 nan 0.000 0.462 103 R N 2.268 122.707 120.500 -0.101 0.000 2.070 103 R HA 0.039 4.379 4.340 -0.000 0.000 0.233 103 R C 2.150 178.360 176.300 -0.150 0.000 1.137 103 R CA 1.952 57.956 56.100 -0.159 0.000 0.945 103 R CB -1.139 29.050 30.300 -0.184 0.000 0.845 103 R HN 0.276 nan 8.270 nan 0.000 0.430 104 A N 0.570 123.331 122.820 -0.099 0.000 1.908 104 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 104 A C 2.317 179.867 177.584 -0.057 0.000 1.181 104 A CA 1.729 53.726 52.037 -0.067 0.000 0.627 104 A CB -0.676 18.300 19.000 -0.040 0.000 0.818 104 A HN 0.382 nan 8.150 nan 0.000 0.445 105 L N -0.953 120.238 121.223 -0.053 0.000 2.217 105 L HA -0.070 4.270 4.340 -0.000 0.000 0.211 105 L C 2.414 179.256 176.870 -0.046 0.000 1.107 105 L CA 0.473 55.288 54.840 -0.042 0.000 0.783 105 L CB -0.440 41.598 42.059 -0.035 0.000 0.919 105 L HN 0.350 nan 8.230 nan 0.000 0.442 106 L N -0.051 121.134 121.223 -0.064 0.000 2.093 106 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 106 L C 1.714 178.552 176.870 -0.054 0.000 1.085 106 L CA 1.148 55.951 54.840 -0.061 0.000 0.755 106 L CB -0.694 41.316 42.059 -0.081 0.000 0.904 106 L HN 0.505 nan 8.230 nan 0.000 0.435 107 G N -0.259 108.501 108.800 -0.067 0.000 2.148 107 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.254 107 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.254 107 G C -0.034 174.851 174.900 -0.025 0.000 0.981 107 G CA 0.664 45.740 45.100 -0.040 0.000 0.670 107 G HN 0.512 nan 8.290 nan 0.000 0.528 108 Q N -2.377 117.387 119.800 -0.060 0.000 2.575 108 Q HA 0.638 4.977 4.340 -0.000 0.000 0.290 108 Q C -0.189 175.753 176.000 -0.097 0.000 0.963 108 Q CA -0.979 54.821 55.803 -0.006 0.000 0.783 108 Q CB 0.547 29.304 28.738 0.031 0.000 1.467 108 Q HN 0.242 nan 8.270 nan 0.000 0.402 109 H N 0.012 119.096 119.070 0.024 0.000 2.520 109 H HA 0.183 4.738 4.556 -0.000 0.000 0.284 109 H C -0.284 175.080 175.328 0.059 0.000 1.037 109 H CA 0.200 56.264 56.048 0.028 0.000 1.168 109 H CB 0.741 30.514 29.762 0.017 0.000 1.497 109 H HN 0.628 nan 8.280 nan 0.000 0.547 110 D N 0.582 121.066 120.400 0.139 0.000 2.162 110 D HA -0.042 4.598 4.640 -0.000 0.000 0.205 110 D C 0.709 177.096 176.300 0.146 0.000 0.964 110 D CA 0.646 54.738 54.000 0.153 0.000 0.847 110 D CB -0.070 40.799 40.800 0.116 0.000 0.988 110 D HN 0.086 nan 8.370 nan 0.000 0.480 111 T N 1.609 116.213 114.554 0.083 0.000 2.905 111 T HA 0.090 4.440 4.350 -0.000 0.000 0.299 111 T C 0.383 175.132 174.700 0.082 0.000 1.024 111 T CA -0.075 62.064 62.100 0.065 0.000 1.151 111 T CB 1.259 70.133 68.868 0.009 0.000 0.987 111 T HN -0.245 nan 8.240 nan 0.000 0.535 112 V N 5.191 125.179 119.914 0.123 0.000 2.432 112 V HA 0.227 4.347 4.120 -0.000 0.000 0.271 112 V C 0.238 176.303 176.094 -0.047 0.000 1.046 112 V CA -0.389 62.008 62.300 0.161 0.000 0.945 112 V CB 1.230 33.278 31.823 0.374 0.000 0.992 112 V HN 0.656 nan 8.190 nan 0.000 0.471 113 V N 6.067 125.951 119.914 -0.050 0.000 2.378 113 V HA 0.385 4.505 4.120 -0.000 0.000 0.288 113 V C 0.077 176.135 176.094 -0.060 0.000 1.016 113 V CA -0.931 61.302 62.300 -0.112 0.000 0.840 113 V CB 1.630 33.405 31.823 -0.079 0.000 0.994 113 V HN 1.052 nan 8.190 nan 0.000 0.431 114 N N 3.389 122.050 118.700 -0.065 0.000 2.458 114 N HA 0.687 5.426 4.740 -0.000 0.000 0.271 114 N C -0.152 175.403 175.510 0.076 0.000 1.210 114 N CA -0.425 52.660 53.050 0.059 0.000 0.978 114 N CB 1.669 40.257 38.487 0.167 0.000 1.206 114 N HN 0.673 nan 8.380 nan 0.000 0.536 115 G N -0.099 108.791 108.800 0.150 0.000 2.737 115 G HA2 0.437 4.397 3.960 -0.000 0.000 0.290 115 G HA3 0.437 4.397 3.960 -0.000 0.000 0.290 115 G C -1.124 173.921 174.900 0.242 0.000 1.482 115 G CA -0.758 44.442 45.100 0.168 0.000 1.017 115 G HN 0.649 nan 8.290 nan 0.000 0.529 116 L N 4.139 125.489 121.223 0.212 0.000 2.500 116 L HA 0.563 4.903 4.340 -0.000 0.000 0.272 116 L C 0.201 177.246 176.870 0.292 0.000 1.149 116 L CA -0.280 54.696 54.840 0.227 0.000 0.897 116 L CB 0.057 42.210 42.059 0.156 0.000 1.178 116 L HN 0.536 nan 8.230 nan 0.000 0.473 117 I N 0.892 121.650 120.570 0.312 0.000 2.969 117 I HA 0.664 4.833 4.170 -0.000 0.000 0.307 117 I C -0.879 175.383 176.117 0.243 0.000 1.149 117 I CA -0.613 60.852 61.300 0.276 0.000 1.008 117 I CB 2.461 40.650 38.000 0.315 0.000 1.232 117 I HN 0.352 nan 8.210 nan 0.000 0.435 118 S N 3.085 118.869 115.700 0.141 0.000 2.536 118 S HA 0.621 5.091 4.470 -0.000 0.000 0.287 118 S C -2.730 171.842 174.600 -0.046 0.000 1.101 118 S CA -1.137 57.031 58.200 -0.054 0.000 0.950 118 S CB 1.919 65.093 63.200 -0.043 0.000 1.056 118 S HN 0.521 nan 8.310 nan 0.000 0.481 119 P HA 0.102 nan 4.420 nan 0.000 0.268 119 P C 0.631 177.929 177.300 -0.004 0.000 1.208 119 P CA 0.052 63.105 63.100 -0.078 0.000 0.777 119 P CB 0.269 31.835 31.700 -0.224 0.000 0.875 120 T N -2.762 111.834 114.554 0.071 0.000 3.004 120 T HA 0.371 4.721 4.350 -0.000 0.000 0.266 120 T C 1.211 175.928 174.700 0.029 0.000 0.986 120 T CA 0.457 62.583 62.100 0.043 0.000 0.902 120 T CB -0.357 68.555 68.868 0.074 0.000 1.118 120 T HN 0.612 nan 8.240 nan 0.000 0.522 121 G N 1.564 110.391 108.800 0.044 0.000 2.195 121 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.246 121 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.246 121 G C -0.143 174.781 174.900 0.039 0.000 0.984 121 G CA 0.018 45.137 45.100 0.032 0.000 0.633 121 G HN 0.661 nan 8.290 nan 0.000 0.525 122 K N 0.638 121.074 120.400 0.061 0.000 2.463 122 K HA 0.561 4.881 4.320 -0.000 0.000 0.255 122 K C 0.142 176.793 176.600 0.086 0.000 0.942 122 K CA -0.893 55.429 56.287 0.059 0.000 0.814 122 K CB 3.010 35.521 32.500 0.018 0.000 1.122 122 K HN 0.047 nan 8.250 nan 0.000 0.425 123 V N 2.134 122.052 119.914 0.007 0.000 2.557 123 V HA 0.063 4.183 4.120 -0.000 0.000 0.301 123 V C 1.384 177.228 176.094 -0.415 0.000 1.026 123 V CA 1.600 63.805 62.300 -0.159 0.000 1.137 123 V CB 0.355 32.080 31.823 -0.163 0.000 0.917 123 V HN 1.183 nan 8.190 nan 0.000 0.484 124 G N 4.064 112.385 108.800 -0.799 0.000 2.176 124 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.232 124 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.232 124 G C -0.328 173.987 174.900 -0.974 0.000 0.986 124 G CA -0.085 44.246 45.100 -1.281 0.000 0.643 124 G HN 0.675 nan 8.290 nan 0.000 0.522 125 Y N -0.221 119.988 120.300 -0.152 0.000 2.361 125 Y HA 0.599 5.148 4.550 -0.000 0.000 0.337 125 Y C 0.297 176.214 175.900 0.030 0.000 0.965 125 Y CA -0.698 57.373 58.100 -0.049 0.000 1.091 125 Y CB 2.418 40.842 38.460 -0.060 0.000 1.182 125 Y HN 0.595 nan 8.280 nan 0.000 0.450 126 V N -0.082 119.915 119.914 0.138 0.000 2.876 126 V HA 0.617 4.737 4.120 -0.000 0.000 0.312 126 V C -0.908 175.237 176.094 0.084 0.000 1.085 126 V CA -1.504 60.890 62.300 0.156 0.000 0.945 126 V CB 1.981 33.926 31.823 0.204 0.000 1.017 126 V HN 0.720 nan 8.190 nan 0.000 0.428 127 K N 2.719 123.160 120.400 0.069 0.000 2.258 127 K HA 0.595 4.915 4.320 -0.000 0.000 0.284 127 K C 0.327 176.896 176.600 -0.051 0.000 1.051 127 K CA -0.350 55.937 56.287 0.001 0.000 0.923 127 K CB 1.224 33.727 32.500 0.005 0.000 1.046 127 K HN 0.922 nan 8.250 nan 0.000 0.474 128 I N 0.452 120.913 120.570 -0.182 0.000 4.240 128 I HA 0.139 4.308 4.170 -0.000 0.000 0.331 128 I C 0.025 175.926 176.117 -0.359 0.000 1.381 128 I CA -0.585 60.454 61.300 -0.435 0.000 1.136 128 I CB 0.980 38.357 38.000 -1.037 0.000 1.137 128 I HN 0.277 nan 8.210 nan 0.000 0.411 129 S N 1.424 117.029 115.700 -0.158 0.000 4.183 129 S HA 0.184 4.654 4.470 -0.000 0.000 0.195 129 S C 0.981 175.589 174.600 0.014 0.000 1.421 129 S CA 0.060 58.225 58.200 -0.059 0.000 0.920 129 S CB -1.039 62.140 63.200 -0.036 0.000 1.525 129 S HN 0.553 nan 8.310 nan 0.000 0.447 130 T N -2.121 112.472 114.554 0.065 0.000 3.129 130 T HA 0.417 4.767 4.350 -0.000 0.000 0.267 130 T C 0.917 175.685 174.700 0.113 0.000 1.018 130 T CA -0.133 62.026 62.100 0.099 0.000 0.903 130 T CB 0.159 69.109 68.868 0.138 0.000 1.067 130 T HN 0.524 nan 8.240 nan 0.000 0.549 131 G N 2.312 111.179 108.800 0.112 0.000 2.588 131 G HA2 0.478 4.438 3.960 -0.000 0.000 0.281 131 G HA3 0.478 4.438 3.960 -0.000 0.000 0.281 131 G C -1.440 173.500 174.900 0.067 0.000 1.236 131 G CA -1.477 43.681 45.100 0.096 0.000 0.969 131 G HN 0.013 nan 8.290 nan 0.000 0.504 132 P HA -0.042 nan 4.420 nan 0.000 0.215 132 P C 1.961 179.283 177.300 0.037 0.000 1.157 132 P CA 0.968 64.094 63.100 0.043 0.000 0.859 132 P CB 0.202 31.923 31.700 0.036 0.000 0.786 133 L N -0.155 121.090 121.223 0.037 0.000 2.127 133 L HA -0.054 4.286 4.340 -0.000 0.000 0.203 133 L C 2.674 179.563 176.870 0.032 0.000 1.080 133 L CA 1.710 56.569 54.840 0.031 0.000 0.768 133 L CB -1.037 41.039 42.059 0.029 0.000 0.924 133 L HN 0.048 nan 8.230 nan 0.000 0.444 134 S N -0.728 114.996 115.700 0.040 0.000 2.428 134 S HA -0.137 4.333 4.470 -0.000 0.000 0.230 134 S C 2.059 176.676 174.600 0.028 0.000 1.014 134 S CA 0.918 59.139 58.200 0.034 0.000 0.957 134 S CB -0.540 62.687 63.200 0.044 0.000 0.784 134 S HN 0.504 nan 8.310 nan 0.000 0.499 135 S N 1.236 116.958 115.700 0.036 0.000 2.474 135 S HA -0.022 4.448 4.470 -0.000 0.000 0.235 135 S C 1.577 176.191 174.600 0.023 0.000 0.997 135 S CA 0.414 58.634 58.200 0.032 0.000 0.949 135 S CB -0.387 62.840 63.200 0.044 0.000 0.766 135 S HN 0.442 nan 8.310 nan 0.000 0.517 136 Q N 0.474 120.287 119.800 0.021 0.000 2.319 136 Q HA 0.340 4.680 4.340 -0.000 0.000 0.202 136 Q C 0.304 176.310 176.000 0.011 0.000 0.896 136 Q CA 0.348 56.160 55.803 0.016 0.000 0.942 136 Q CB 0.047 28.795 28.738 0.016 0.000 1.083 136 Q HN 0.610 nan 8.270 nan 0.000 0.510 137 Q N 0.475 120.281 119.800 0.010 0.000 2.207 137 Q HA 0.291 4.631 4.340 -0.000 0.000 0.237 137 Q C -0.177 175.823 176.000 0.001 0.000 0.998 137 Q CA -0.556 55.251 55.803 0.006 0.000 0.951 137 Q CB 1.086 29.829 28.738 0.008 0.000 1.213 137 Q HN -0.007 nan 8.270 nan 0.000 0.499 138 K N 1.330 121.729 120.400 -0.001 0.000 2.485 138 K HA -0.033 4.287 4.320 -0.000 0.000 0.277 138 K C -0.701 175.894 176.600 -0.009 0.000 0.990 138 K CA -0.182 56.102 56.287 -0.006 0.000 0.994 138 K CB 0.412 32.908 32.500 -0.007 0.000 0.906 138 K HN 0.307 nan 8.250 nan 0.000 0.488 139 D N 1.861 122.254 120.400 -0.012 0.000 2.443 139 D HA 0.058 4.698 4.640 -0.000 0.000 0.239 139 D C -0.571 175.715 176.300 -0.022 0.000 1.136 139 D CA 0.304 54.295 54.000 -0.016 0.000 0.879 139 D CB 1.036 41.827 40.800 -0.015 0.000 1.195 139 D HN 0.580 nan 8.370 nan 0.000 0.443 140 A N 3.227 126.024 122.820 -0.038 0.000 2.316 140 A HA 0.448 4.768 4.320 -0.000 0.000 0.311 140 A C 0.057 177.610 177.584 -0.051 0.000 1.339 140 A CA -0.459 51.546 52.037 -0.053 0.000 0.960 140 A CB -0.210 18.735 19.000 -0.092 0.000 1.152 140 A HN 0.521 nan 8.150 nan 0.000 0.547 141 I N 3.870 124.431 120.570 -0.015 0.000 2.389 141 I HA 0.508 4.678 4.170 -0.000 0.000 0.288 141 I C -0.224 175.932 176.117 0.065 0.000 0.999 141 I CA -0.720 60.596 61.300 0.027 0.000 1.129 141 I CB 1.935 39.956 38.000 0.036 0.000 1.288 141 I HN 0.531 nan 8.210 nan 0.000 0.444 142 V N 3.954 123.915 119.914 0.078 0.000 3.130 142 V HA 0.725 4.845 4.120 -0.000 0.000 0.310 142 V C -2.907 173.217 176.094 0.050 0.000 1.158 142 V CA -2.649 59.693 62.300 0.071 0.000 1.029 142 V CB 1.859 33.679 31.823 -0.004 0.000 1.057 142 V HN 0.375 nan 8.190 nan 0.000 0.436 143 P HA 0.255 nan 4.420 nan 0.000 0.269 143 P C 1.036 178.270 177.300 -0.110 0.000 1.209 143 P CA 0.059 63.028 63.100 -0.218 0.000 0.776 143 P CB 0.998 32.612 31.700 -0.143 0.000 0.876 144 V N 2.460 122.306 119.914 -0.113 0.000 2.282 144 V HA -0.288 3.832 4.120 -0.000 0.000 0.249 144 V C 2.385 178.490 176.094 0.018 0.000 1.057 144 V CA 2.961 65.275 62.300 0.024 0.000 1.032 144 V CB -1.854 30.072 31.823 0.171 0.000 0.645 144 V HN 0.733 nan 8.190 nan 0.000 0.447 145 T N -2.687 111.874 114.554 0.013 0.000 2.759 145 T HA -0.229 4.120 4.350 -0.000 0.000 0.269 145 T C 1.754 176.429 174.700 -0.041 0.000 1.042 145 T CA 2.075 64.158 62.100 -0.029 0.000 1.140 145 T CB -0.793 68.059 68.868 -0.027 0.000 0.864 145 T HN 0.490 nan 8.240 nan 0.000 0.455 146 T N 1.993 116.534 114.554 -0.023 0.000 2.857 146 T HA 0.207 4.557 4.350 -0.000 0.000 0.266 146 T C 2.520 177.229 174.700 0.015 0.000 1.048 146 T CA 0.985 63.080 62.100 -0.010 0.000 1.139 146 T CB -0.706 68.163 68.868 0.002 0.000 0.874 146 T HN 0.580 nan 8.240 nan 0.000 0.455 147 A N 1.269 124.108 122.820 0.032 0.000 1.902 147 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 147 A C 2.263 179.902 177.584 0.093 0.000 1.181 147 A CA 1.189 53.294 52.037 0.113 0.000 0.623 147 A CB -0.794 18.267 19.000 0.102 0.000 0.818 147 A HN 0.502 nan 8.150 nan 0.000 0.443 148 I N 0.029 120.575 120.570 -0.040 0.000 2.179 148 I HA -0.176 3.994 4.170 -0.000 0.000 0.242 148 I C 1.976 177.859 176.117 -0.389 0.000 1.088 148 I CA 0.519 61.658 61.300 -0.269 0.000 1.357 148 I CB -0.553 37.290 38.000 -0.261 0.000 1.051 148 I HN 0.369 nan 8.210 nan 0.000 0.409 152 K N 0.853 121.057 120.400 -0.326 0.000 2.026 152 K HA -0.058 4.262 4.320 -0.000 0.000 0.208 152 K C 0.304 176.845 176.600 -0.097 0.000 1.048 152 K CA 1.189 57.354 56.287 -0.203 0.000 0.929 152 K CB -0.120 32.197 32.500 -0.306 0.000 0.713 152 K HN 0.229 nan 8.250 nan 0.000 0.439 156 G N 0.454 109.303 108.800 0.081 0.000 2.636 156 G HA2 0.416 4.376 3.960 -0.000 0.000 0.246 156 G HA3 0.416 4.376 3.960 -0.000 0.000 0.246 156 G C 0.820 175.808 174.900 0.147 0.000 1.216 156 G CA 0.729 45.909 45.100 0.132 0.000 0.854 156 G HN 0.231 nan 8.290 nan 0.000 0.572 157 S N -0.819 114.837 115.700 -0.073 0.000 2.499 157 S HA 0.229 4.698 4.470 -0.000 0.000 0.225 157 S C 0.970 174.870 174.600 -1.168 0.000 1.050 157 S CA 0.579 58.507 58.200 -0.453 0.000 0.928 157 S CB 0.204 63.302 63.200 -0.171 0.000 0.803 157 S HN 1.075 nan 8.310 nan 0.000 0.506 158 S N 0.044 115.275 115.700 -0.783 0.000 2.570 158 S HA 0.646 5.116 4.470 -0.000 0.000 0.270 158 S C -1.055 173.503 174.600 -0.069 0.000 1.149 158 S CA -0.823 56.978 58.200 -0.665 0.000 0.837 158 S CB 1.467 64.662 63.200 -0.009 0.000 1.124 158 S HN -0.061 nan 8.310 nan 0.000 0.465 159 V N 2.074 122.086 119.914 0.163 0.000 2.498 159 V HA 0.427 4.547 4.120 -0.000 0.000 0.279 159 V C 0.329 176.598 176.094 0.291 0.000 1.048 159 V CA -0.400 62.105 62.300 0.343 0.000 0.967 159 V CB 1.319 33.367 31.823 0.375 0.000 0.988 159 V HN 0.910 nan 8.190 nan 0.000 0.473 160 K N 4.956 125.525 120.400 0.282 0.000 2.234 160 K HA 0.316 4.635 4.320 -0.000 0.000 0.277 160 K C -1.289 175.531 176.600 0.367 0.000 1.038 160 K CA -0.505 55.931 56.287 0.248 0.000 0.888 160 K CB 0.581 33.155 32.500 0.124 0.000 1.091 160 K HN 0.479 nan 8.250 nan 0.000 0.467 161 F N 6.968 127.042 119.950 0.206 0.000 2.334 161 F HA 0.415 4.941 4.527 -0.000 0.000 0.367 161 F C -1.537 174.407 175.800 0.240 0.000 1.115 161 F CA -1.112 57.024 58.000 0.228 0.000 1.116 161 F CB 0.242 39.402 39.000 0.266 0.000 1.230 161 F HN 0.524 nan 8.300 nan 0.000 0.484 162 F N 8.638 128.465 119.950 -0.206 0.000 2.641 162 F HA 0.669 5.196 4.527 -0.000 0.000 0.308 162 F C -2.786 172.877 175.800 -0.229 0.000 1.105 162 F CA -2.075 55.809 58.000 -0.193 0.000 0.964 162 F CB 1.901 40.862 39.000 -0.066 0.000 1.294 162 F HN 0.241 nan 8.300 nan 0.000 0.442 166 G N 0.861 109.626 108.800 -0.059 0.000 2.574 166 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.301 166 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.301 166 G C 0.513 175.384 174.900 -0.048 0.000 1.166 166 G CA 0.572 45.648 45.100 -0.041 0.000 0.971 166 G HN 0.198 nan 8.290 nan 0.000 0.542 167 L N 1.427 122.639 121.223 -0.018 0.000 2.592 167 L HA 0.252 4.592 4.340 -0.000 0.000 0.227 167 L C 1.711 178.592 176.870 0.019 0.000 1.127 167 L CA 0.334 55.177 54.840 0.004 0.000 0.884 167 L CB 0.062 42.132 42.059 0.019 0.000 1.065 167 L HN 0.307 nan 8.230 nan 0.000 0.457 168 D N 0.171 120.572 120.400 0.001 0.000 2.264 168 D HA -0.100 4.540 4.640 -0.000 0.000 0.208 168 D C 1.608 177.926 176.300 0.029 0.000 0.966 168 D CA 1.118 55.122 54.000 0.006 0.000 0.864 168 D CB 0.221 41.009 40.800 -0.020 0.000 0.933 168 D HN 0.302 nan 8.370 nan 0.000 0.499 169 S N -0.641 115.090 115.700 0.051 0.000 2.581 169 S HA 0.186 4.656 4.470 -0.000 0.000 0.245 169 S C 1.190 175.927 174.600 0.228 0.000 1.115 169 S CA -0.543 57.731 58.200 0.124 0.000 1.093 169 S CB 0.084 63.343 63.200 0.097 0.000 0.853 169 S HN -0.066 nan 8.310 nan 0.000 0.479 170 I N 2.366 123.041 120.570 0.175 0.000 2.315 170 I HA -0.074 4.096 4.170 -0.000 0.000 0.248 170 I C 1.579 177.840 176.117 0.240 0.000 1.117 170 I CA 1.457 62.895 61.300 0.230 0.000 1.404 170 I CB -0.152 37.939 38.000 0.152 0.000 1.071 170 I HN 0.290 nan 8.210 nan 0.000 0.419 171 D N 0.205 120.708 120.400 0.172 0.000 2.144 171 D HA -0.176 4.464 4.640 -0.000 0.000 0.200 171 D C 2.039 178.444 176.300 0.175 0.000 0.978 171 D CA 1.132 55.220 54.000 0.146 0.000 0.833 171 D CB -0.088 40.775 40.800 0.104 0.000 0.961 171 D HN 0.491 nan 8.370 nan 0.000 0.470 172 E N -0.318 120.010 120.200 0.213 0.000 2.106 172 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 172 E C 1.954 178.660 176.600 0.177 0.000 0.984 172 E CA 0.485 57.023 56.400 0.229 0.000 0.806 172 E CB -0.124 29.791 29.700 0.358 0.000 0.750 172 E HN 0.302 nan 8.360 nan 0.000 0.458 173 Y N 1.746 122.129 120.300 0.138 0.000 2.181 173 Y HA -0.190 4.360 4.550 -0.000 0.000 0.288 173 Y C 2.280 178.147 175.900 -0.055 0.000 1.146 173 Y CA 1.695 59.776 58.100 -0.032 0.000 1.164 173 Y CB -0.107 38.466 38.460 0.188 0.000 0.982 173 Y HN -0.190 nan 8.280 nan 0.000 0.515 174 R N -0.799 119.639 120.500 -0.103 0.000 2.096 174 R HA -0.207 4.133 4.340 -0.000 0.000 0.235 174 R C 2.239 178.439 176.300 -0.168 0.000 1.127 174 R CA 1.720 57.695 56.100 -0.207 0.000 0.968 174 R CB -0.758 29.526 30.300 -0.027 0.000 0.861 174 R HN 0.467 nan 8.270 nan 0.000 0.440 175 F N 0.477 120.319 119.950 -0.180 0.000 2.146 175 F HA -0.145 4.382 4.527 0.000 0.000 0.298 175 F C 1.951 177.623 175.800 -0.213 0.000 1.096 175 F CA 1.203 59.110 58.000 -0.155 0.000 1.275 175 F CB -0.125 38.813 39.000 -0.104 0.000 1.008 175 F HN -0.208 nan 8.300 nan 0.000 0.480 176 V N 0.534 120.401 119.914 -0.078 0.000 2.332 176 V HA -0.342 3.778 4.120 -0.000 0.000 0.248 176 V C 2.705 178.633 176.094 -0.276 0.000 1.055 176 V CA 1.837 64.001 62.300 -0.227 0.000 1.038 176 V CB -1.528 29.995 31.823 -0.499 0.000 0.651 176 V HN 0.479 nan 8.190 nan 0.000 0.450 177 A N -0.409 122.177 122.820 -0.390 0.000 1.902 177 A HA -0.250 4.069 4.320 -0.000 0.000 0.217 177 A C 2.169 179.606 177.584 -0.245 0.000 1.181 177 A CA 1.939 53.773 52.037 -0.337 0.000 0.623 177 A CB -0.473 18.230 19.000 -0.496 0.000 0.818 177 A HN 0.625 nan 8.150 nan 0.000 0.443 178 E N -0.290 119.731 120.200 -0.298 0.000 2.077 178 E HA -0.080 4.270 4.350 -0.000 0.000 0.193 178 E C 2.291 178.716 176.600 -0.291 0.000 0.989 178 E CA 0.963 57.190 56.400 -0.288 0.000 0.800 178 E CB -0.280 29.203 29.700 -0.361 0.000 0.746 178 E HN 0.618 nan 8.360 nan 0.000 0.452 179 A N 0.615 123.215 122.820 -0.368 0.000 1.933 179 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 179 A C 2.385 179.898 177.584 -0.118 0.000 1.175 179 A CA 1.106 52.983 52.037 -0.266 0.000 0.628 179 A CB -0.840 17.997 19.000 -0.270 0.000 0.814 179 A HN 0.368 nan 8.150 nan 0.000 0.444 180 C N -0.989 118.274 119.300 -0.061 0.000 2.413 180 C HA -0.017 4.443 4.460 -0.000 0.000 0.276 180 C C 3.321 178.343 174.990 0.052 0.000 1.248 180 C CA 0.891 59.949 59.018 0.066 0.000 1.742 180 C CB -1.370 26.431 27.740 0.101 0.000 2.017 180 C HN 0.708 nan 8.230 nan 0.000 0.481 181 A N 0.407 123.218 122.820 -0.015 0.000 1.908 181 A HA 0.017 4.337 4.320 -0.000 0.000 0.218 181 A C 2.308 179.883 177.584 -0.015 0.000 1.181 181 A CA 2.106 54.137 52.037 -0.010 0.000 0.627 181 A CB -0.876 18.092 19.000 -0.054 0.000 0.818 181 A HN 0.621 nan 8.150 nan 0.000 0.445 182 A N -0.778 122.010 122.820 -0.053 0.000 2.172 182 A HA 0.078 4.398 4.320 -0.000 0.000 0.216 182 A C 1.891 179.452 177.584 -0.039 0.000 1.154 182 A CA 1.957 53.960 52.037 -0.058 0.000 0.701 182 A CB -0.720 18.223 19.000 -0.095 0.000 0.789 182 A HN 0.782 nan 8.150 nan 0.000 0.465 183 T N -5.643 108.901 114.554 -0.017 0.000 3.091 183 T HA 0.440 4.790 4.350 -0.000 0.000 0.277 183 T C 1.186 175.903 174.700 0.029 0.000 0.996 183 T CA 0.872 62.960 62.100 -0.020 0.000 0.897 183 T CB 0.214 69.044 68.868 -0.063 0.000 1.109 183 T HN 1.531 nan 8.240 nan 0.000 0.534 184 G N 1.255 110.094 108.800 0.066 0.000 2.168 184 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.257 184 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.257 184 G C -0.222 174.751 174.900 0.122 0.000 0.997 184 G CA 0.056 45.218 45.100 0.104 0.000 0.708 184 G HN 0.563 nan 8.290 nan 0.000 0.520 185 F N 0.249 120.156 119.950 -0.072 0.000 2.432 185 F HA 0.807 5.334 4.527 -0.000 0.000 0.329 185 F C 0.233 176.074 175.800 0.069 0.000 1.076 185 F CA -2.046 55.847 58.000 -0.179 0.000 1.018 185 F CB 0.665 39.599 39.000 -0.109 0.000 1.201 185 F HN 0.100 nan 8.300 nan 0.000 0.489 186 W N 4.523 125.571 121.300 -0.420 0.000 2.390 186 W HA 0.623 5.283 4.660 -0.000 0.000 0.362 186 W C -1.100 175.327 176.519 -0.154 0.000 1.206 186 W CA -1.085 56.115 57.345 -0.241 0.000 1.355 186 W CB 0.650 29.979 29.460 -0.219 0.000 1.278 186 W HN 0.243 nan 8.180 nan 0.000 0.653 187 L N 1.201 122.565 121.223 0.236 0.000 2.464 187 L HA 0.399 4.739 4.340 -0.000 0.000 0.266 187 L C -0.735 176.289 176.870 0.256 0.000 0.965 187 L CA -0.555 54.414 54.840 0.216 0.000 0.833 187 L CB 1.762 43.923 42.059 0.170 0.000 1.296 187 L HN 0.442 nan 8.230 nan 0.000 0.405 188 E N 6.472 126.846 120.200 0.289 0.000 2.593 188 E HA 0.324 4.674 4.350 -0.000 0.000 0.232 188 E C -2.575 174.179 176.600 0.257 0.000 1.026 188 E CA -1.768 54.813 56.400 0.301 0.000 0.772 188 E CB 1.111 31.016 29.700 0.342 0.000 1.310 188 E HN 0.394 nan 8.360 nan 0.000 0.413 189 P HA 0.036 nan 4.420 nan 0.000 0.271 189 P C -0.506 176.830 177.300 0.061 0.000 1.220 189 P CA 0.002 63.185 63.100 0.139 0.000 0.768 189 P CB 1.040 32.697 31.700 -0.072 0.000 0.848 190 T N 1.141 115.729 114.554 0.057 0.000 2.952 190 T HA 0.674 5.023 4.350 -0.000 0.000 0.305 190 T C -0.378 174.441 174.700 0.199 0.000 1.064 190 T CA -0.312 61.822 62.100 0.056 0.000 1.008 190 T CB 1.692 70.529 68.868 -0.051 0.000 1.078 190 T HN 0.692 nan 8.240 nan 0.000 0.459 191 G N 0.654 109.547 108.800 0.155 0.000 3.353 191 G HA2 0.427 4.387 3.960 -0.000 0.000 0.682 191 G HA3 0.427 4.387 3.960 -0.000 0.000 0.682 191 G C 0.667 175.580 174.900 0.021 0.000 1.192 191 G CA 0.038 45.222 45.100 0.140 0.000 1.111 191 G HN 1.768 nan 8.290 nan 0.000 0.493 192 G N 0.518 109.350 108.800 0.054 0.000 2.153 192 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.252 192 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.252 192 G C 0.667 175.581 174.900 0.023 0.000 0.994 192 G CA 0.600 45.718 45.100 0.030 0.000 0.698 192 G HN 1.548 nan 8.290 nan 0.000 0.521 193 I N 1.385 121.971 120.570 0.026 0.000 2.575 193 I HA 0.453 4.623 4.170 -0.000 0.000 0.285 193 I C 0.543 176.701 176.117 0.068 0.000 1.085 193 I CA 0.175 61.503 61.300 0.048 0.000 1.403 193 I CB 0.831 38.872 38.000 0.068 0.000 1.409 193 I HN 0.435 nan 8.210 nan 0.000 0.557 194 D N 4.398 124.851 120.400 0.089 0.000 2.812 194 D HA 0.233 4.873 4.640 -0.000 0.000 0.318 194 D C 0.271 176.613 176.300 0.069 0.000 1.234 194 D CA -0.716 53.321 54.000 0.061 0.000 0.989 194 D CB 0.662 41.488 40.800 0.042 0.000 1.442 194 D HN 0.288 nan 8.370 nan 0.000 0.537 195 L N -0.288 120.946 121.223 0.019 0.000 2.275 195 L HA -0.017 4.322 4.340 -0.000 0.000 0.215 195 L C 1.073 177.974 176.870 0.051 0.000 1.119 195 L CA 1.133 55.972 54.840 -0.000 0.000 0.790 195 L CB -0.330 41.710 42.059 -0.031 0.000 0.919 195 L HN 0.363 nan 8.230 nan 0.000 0.443 196 D N -0.010 120.424 120.400 0.055 0.000 2.213 196 D HA -0.091 4.549 4.640 -0.000 0.000 0.205 196 D C 1.539 177.885 176.300 0.077 0.000 0.961 196 D CA 1.018 55.052 54.000 0.057 0.000 0.853 196 D CB -0.098 40.725 40.800 0.038 0.000 0.967 196 D HN 0.483 nan 8.370 nan 0.000 0.496 197 N N -0.391 118.364 118.700 0.091 0.000 2.205 197 N HA -0.028 4.712 4.740 -0.000 0.000 0.201 197 N C 1.298 176.875 175.510 0.112 0.000 1.128 197 N CA -0.205 52.893 53.050 0.079 0.000 0.867 197 N CB -0.789 37.723 38.487 0.042 0.000 0.996 197 N HN 0.091 nan 8.380 nan 0.000 0.503 198 F N 1.546 121.493 119.950 -0.006 0.000 2.113 198 F HA -0.005 4.522 4.527 -0.000 0.000 0.297 198 F C 2.248 178.053 175.800 0.008 0.000 1.103 198 F CA 1.423 59.419 58.000 -0.006 0.000 1.248 198 F CB -0.020 38.973 39.000 -0.012 0.000 0.999 198 F HN 0.133 nan 8.300 nan 0.000 0.475 199 E N 0.033 120.356 120.200 0.204 0.000 2.038 199 E HA -0.348 4.001 4.350 -0.000 0.000 0.195 199 E C 2.331 178.901 176.600 -0.050 0.000 1.000 199 E CA 1.686 58.122 56.400 0.060 0.000 0.803 199 E CB -0.426 29.350 29.700 0.127 0.000 0.750 199 E HN 0.675 nan 8.360 nan 0.000 0.448 200 Q N 0.331 120.130 119.800 -0.002 0.000 2.050 200 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 200 Q C 2.302 178.303 176.000 0.002 0.000 0.980 200 Q CA 1.780 57.587 55.803 0.006 0.000 0.840 200 Q CB -0.134 28.622 28.738 0.030 0.000 0.898 200 Q HN 0.417 nan 8.270 nan 0.000 0.424 201 I N 0.025 120.570 120.570 -0.042 0.000 2.163 201 I HA -0.287 3.883 4.170 -0.000 0.000 0.243 201 I C 2.255 178.373 176.117 0.001 0.000 1.085 201 I CA 0.972 62.256 61.300 -0.027 0.000 1.347 201 I CB -0.198 37.696 38.000 -0.176 0.000 1.044 201 I HN 0.132 nan 8.210 nan 0.000 0.408 202 V N 0.205 119.976 119.914 -0.238 0.000 2.307 202 V HA -0.303 3.817 4.120 -0.000 0.000 0.245 202 V C 2.423 178.467 176.094 -0.084 0.000 1.045 202 V CA 1.936 64.100 62.300 -0.226 0.000 1.024 202 V CB -0.685 30.827 31.823 -0.518 0.000 0.651 202 V HN 0.419 nan 8.190 nan 0.000 0.449 203 Q N 0.216 119.971 119.800 -0.074 0.000 2.096 203 Q HA -0.194 4.146 4.340 -0.000 0.000 0.204 203 Q C 1.944 177.940 176.000 -0.007 0.000 0.982 203 Q CA 2.021 57.807 55.803 -0.029 0.000 0.850 203 Q CB -0.493 28.237 28.738 -0.012 0.000 0.901 203 Q HN 0.658 nan 8.270 nan 0.000 0.422 204 I N -0.153 120.437 120.570 0.032 0.000 2.208 204 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 204 I C 2.169 178.248 176.117 -0.064 0.000 1.097 204 I CA 1.087 62.399 61.300 0.019 0.000 1.363 204 I CB -0.475 37.596 38.000 0.118 0.000 1.051 204 I HN 0.323 nan 8.210 nan 0.000 0.413 205 A N 0.840 123.636 122.820 -0.040 0.000 1.898 205 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 205 A C 2.280 179.824 177.584 -0.066 0.000 1.181 205 A CA 1.269 53.253 52.037 -0.088 0.000 0.620 205 A CB -0.810 18.194 19.000 0.007 0.000 0.819 205 A HN 0.363 nan 8.150 nan 0.000 0.442 206 L N -0.395 120.802 121.223 -0.044 0.000 2.012 206 L HA -0.223 4.116 4.340 -0.000 0.000 0.210 206 L C 2.057 178.900 176.870 -0.045 0.000 1.073 206 L CA 1.682 56.496 54.840 -0.042 0.000 0.748 206 L CB -0.804 41.235 42.059 -0.032 0.000 0.891 206 L HN 0.291 nan 8.230 nan 0.000 0.431 207 D N 0.114 120.488 120.400 -0.043 0.000 2.219 207 D HA -0.106 4.534 4.640 -0.000 0.000 0.205 207 D C 2.157 178.423 176.300 -0.057 0.000 0.970 207 D CA 1.320 55.295 54.000 -0.041 0.000 0.851 207 D CB 0.005 40.786 40.800 -0.032 0.000 0.943 207 D HN 0.313 nan 8.370 nan 0.000 0.488 208 A N -0.233 122.539 122.820 -0.079 0.000 2.119 208 A HA 0.310 4.630 4.320 -0.000 0.000 0.217 208 A C 1.816 179.350 177.584 -0.084 0.000 1.153 208 A CA 1.451 53.427 52.037 -0.101 0.000 0.692 208 A CB -0.172 18.736 19.000 -0.153 0.000 0.799 208 A HN 0.287 nan 8.150 nan 0.000 0.458 209 G N -1.804 106.957 108.800 -0.065 0.000 2.138 209 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.193 209 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.193 209 G C 0.055 174.935 174.900 -0.034 0.000 0.998 209 G CA -0.106 44.965 45.100 -0.048 0.000 0.668 209 G HN 0.771 nan 8.290 nan 0.000 0.516 210 V N 1.560 121.451 119.914 -0.038 0.000 2.540 210 V HA 0.208 4.328 4.120 -0.000 0.000 0.297 210 V C 2.023 178.100 176.094 -0.027 0.000 1.024 210 V CA 1.215 63.513 62.300 -0.004 0.000 1.105 210 V CB 0.821 32.642 31.823 -0.004 0.000 0.938 210 V HN 0.434 nan 8.190 nan 0.000 0.482 211 T N 3.865 118.426 114.554 0.012 0.000 2.674 211 T HA -0.049 4.300 4.350 -0.000 0.000 0.265 211 T C 0.713 175.191 174.700 -0.370 0.000 1.039 211 T CA 1.255 63.288 62.100 -0.112 0.000 1.150 211 T CB -0.024 68.863 68.868 0.032 0.000 0.864 211 T HN 0.550 nan 8.240 nan 0.000 0.427 212 K N 1.161 121.231 120.400 -0.551 0.000 2.427 212 K HA 0.659 4.979 4.320 -0.000 0.000 0.252 212 K C -1.412 175.032 176.600 -0.260 0.000 0.931 212 K CA -0.534 55.313 56.287 -0.733 0.000 0.793 212 K CB 2.899 34.465 32.500 -1.557 0.000 1.211 212 K HN -0.056 nan 8.250 nan 0.000 0.426 213 V N 3.422 123.276 119.914 -0.100 0.000 2.588 213 V HA 0.507 4.627 4.120 -0.000 0.000 0.304 213 V C -0.258 175.913 176.094 0.128 0.000 1.042 213 V CA -0.813 61.519 62.300 0.053 0.000 0.877 213 V CB 1.875 33.716 31.823 0.031 0.000 0.996 213 V HN 0.645 nan 8.190 nan 0.000 0.425 214 I N 6.858 127.534 120.570 0.178 0.000 2.595 214 I HA 0.323 4.493 4.170 -0.000 0.000 0.275 214 I C -2.443 173.791 176.117 0.195 0.000 1.092 214 I CA -1.676 59.718 61.300 0.156 0.000 1.145 214 I CB 2.132 40.217 38.000 0.141 0.000 1.276 214 I HN 0.421 nan 8.210 nan 0.000 0.497 215 P HA 0.125 nan 4.420 nan 0.000 0.275 215 P C -0.936 176.454 177.300 0.149 0.000 1.228 215 P CA 0.160 63.377 63.100 0.195 0.000 0.786 215 P CB 0.735 32.536 31.700 0.168 0.000 0.927 216 H N 2.393 121.415 119.070 -0.079 0.000 2.459 216 H HA 0.476 5.032 4.556 -0.000 0.000 0.332 216 H C -0.379 174.693 175.328 -0.425 0.000 1.094 216 H CA -0.669 55.187 56.048 -0.319 0.000 1.224 216 H CB 1.192 30.634 29.762 -0.534 0.000 1.449 216 H HN 0.263 nan 8.280 nan 0.000 0.484 217 I N 3.582 123.961 120.570 -0.318 0.000 2.500 217 I HA 0.115 4.285 4.170 -0.000 0.000 0.286 217 I C -0.871 175.238 176.117 -0.014 0.000 1.063 217 I CA -0.398 60.811 61.300 -0.153 0.000 1.062 217 I CB 0.734 38.712 38.000 -0.036 0.000 1.223 217 I HN 0.506 nan 8.210 nan 0.000 0.435 218 Y N 2.559 122.908 120.300 0.081 0.000 2.710 218 Y HA 0.143 4.693 4.550 -0.000 0.000 0.117 218 Y C 2.308 178.233 175.900 0.042 0.000 0.875 218 Y CA 0.134 58.271 58.100 0.061 0.000 1.795 218 Y CB -1.002 37.508 38.460 0.083 0.000 1.154 218 Y HN 0.504 nan 8.280 nan 0.000 0.308 219 S N 0.285 116.135 115.700 0.249 0.000 2.419 219 S HA -0.165 4.305 4.470 -0.000 0.000 0.235 219 S C 1.791 176.444 174.600 0.089 0.000 1.019 219 S CA 1.459 59.735 58.200 0.127 0.000 0.982 219 S CB -1.082 62.179 63.200 0.102 0.000 0.789 219 S HN 0.487 nan 8.310 nan 0.000 0.490 220 S N 2.144 117.898 115.700 0.090 0.000 2.507 220 S HA 0.086 4.556 4.470 -0.000 0.000 0.235 220 S C 1.445 176.065 174.600 0.033 0.000 0.988 220 S CA 0.577 58.808 58.200 0.052 0.000 0.944 220 S CB -0.965 62.263 63.200 0.047 0.000 0.762 220 S HN 0.941 nan 8.310 nan 0.000 0.526 221 I N -2.639 117.956 120.570 0.042 0.000 3.966 221 I HA 0.562 4.732 4.170 -0.000 0.000 0.324 221 I C -0.557 175.576 176.117 0.028 0.000 1.517 221 I CA -0.651 60.660 61.300 0.018 0.000 1.117 221 I CB 0.230 38.226 38.000 -0.006 0.000 1.190 221 I HN 0.034 nan 8.210 nan 0.000 0.466 222 I N 2.208 122.802 120.570 0.039 0.000 2.362 222 I HA 0.246 4.416 4.170 -0.000 0.000 0.289 222 I C -0.175 175.956 176.117 0.023 0.000 0.994 222 I CA -0.393 60.928 61.300 0.034 0.000 1.158 222 I CB 1.537 39.562 38.000 0.043 0.000 1.315 222 I HN 0.142 nan 8.210 nan 0.000 0.451 223 D N 4.814 125.224 120.400 0.017 0.000 2.382 223 D HA -0.015 4.625 4.640 -0.000 0.000 0.259 223 D C 1.219 177.526 176.300 0.011 0.000 1.224 223 D CA 0.098 54.105 54.000 0.012 0.000 0.894 223 D CB 1.125 41.931 40.800 0.009 0.000 1.127 223 D HN 0.678 nan 8.370 nan 0.000 0.487 224 S N 3.871 119.577 115.700 0.011 0.000 2.447 224 S HA -0.167 4.303 4.470 -0.000 0.000 0.233 224 S C 1.697 176.300 174.600 0.005 0.000 1.006 224 S CA 0.468 58.673 58.200 0.008 0.000 0.957 224 S CB 0.123 63.328 63.200 0.009 0.000 0.773 224 S HN 0.534 nan 8.310 nan 0.000 0.507 225 K N 1.479 121.882 120.400 0.005 0.000 2.057 225 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 225 K C 2.061 178.663 176.600 0.003 0.000 1.050 225 K CA 1.805 58.094 56.287 0.003 0.000 0.935 225 K CB -0.381 32.121 32.500 0.003 0.000 0.715 225 K HN 0.680 nan 8.250 nan 0.000 0.439 226 T N -4.311 110.246 114.554 0.005 0.000 3.014 226 T HA 0.200 4.549 4.350 -0.000 0.000 0.250 226 T C 1.283 175.988 174.700 0.007 0.000 1.060 226 T CA 0.587 62.691 62.100 0.006 0.000 1.040 226 T CB 0.566 69.439 68.868 0.008 0.000 0.971 226 T HN 0.332 nan 8.240 nan 0.000 0.497 227 G N 1.914 110.719 108.800 0.007 0.000 2.168 227 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.263 227 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.263 227 G C -0.133 174.776 174.900 0.014 0.000 0.977 227 G CA -0.027 45.077 45.100 0.007 0.000 0.659 227 G HN 0.611 nan 8.290 nan 0.000 0.533 228 N N 0.821 119.532 118.700 0.019 0.000 2.529 228 N HA 0.450 5.189 4.740 -0.000 0.000 0.278 228 N C 0.357 175.883 175.510 0.026 0.000 1.146 228 N CA 0.171 53.237 53.050 0.026 0.000 0.980 228 N CB 0.859 39.361 38.487 0.024 0.000 1.124 228 N HN 0.123 nan 8.380 nan 0.000 0.458 229 T N 2.360 116.933 114.554 0.033 0.000 2.834 229 T HA 0.108 4.458 4.350 -0.000 0.000 0.298 229 T C 0.725 175.436 174.700 0.019 0.000 0.966 229 T CA -0.118 62.001 62.100 0.032 0.000 1.141 229 T CB 0.184 69.078 68.868 0.042 0.000 0.905 229 T HN 0.124 nan 8.240 nan 0.000 0.535 230 R N 4.719 125.224 120.500 0.008 0.000 2.370 230 R HA 0.096 4.436 4.340 -0.000 0.000 0.309 230 R C -1.605 174.689 176.300 -0.011 0.000 1.059 230 R CA -1.554 54.545 56.100 -0.002 0.000 0.981 230 R CB 0.392 30.687 30.300 -0.008 0.000 0.972 230 R HN 0.428 nan 8.270 nan 0.000 0.437 231 P HA -0.220 nan 4.420 nan 0.000 0.218 231 P C 0.912 178.194 177.300 -0.030 0.000 1.149 231 P CA 1.132 64.223 63.100 -0.015 0.000 0.817 231 P CB 0.194 31.889 31.700 -0.008 0.000 0.785 232 E N -0.265 119.919 120.200 -0.028 0.000 2.204 232 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 232 E C 0.950 177.519 176.600 -0.051 0.000 0.989 232 E CA 1.247 57.625 56.400 -0.036 0.000 0.824 232 E CB -1.051 28.633 29.700 -0.027 0.000 0.756 232 E HN 0.233 nan 8.360 nan 0.000 0.477 233 D N 1.183 121.551 120.400 -0.052 0.000 2.194 233 D HA -0.045 4.595 4.640 -0.000 0.000 0.204 233 D C 2.229 178.461 176.300 -0.114 0.000 0.964 233 D CA 0.762 54.716 54.000 -0.077 0.000 0.846 233 D CB -0.029 40.733 40.800 -0.063 0.000 0.962 233 D HN 0.072 nan 8.370 nan 0.000 0.490 234 V N 1.609 121.468 119.914 -0.091 0.000 2.287 234 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 234 V C 2.301 178.324 176.094 -0.118 0.000 1.053 234 V CA 1.636 63.871 62.300 -0.107 0.000 1.027 234 V CB -0.409 31.375 31.823 -0.065 0.000 0.646 234 V HN 0.208 nan 8.190 nan 0.000 0.447 235 K N -0.133 120.213 120.400 -0.090 0.000 2.032 235 K HA -0.190 4.130 4.320 -0.000 0.000 0.209 235 K C 2.197 178.733 176.600 -0.106 0.000 1.048 235 K CA 1.969 58.204 56.287 -0.088 0.000 0.927 235 K CB -0.690 31.771 32.500 -0.064 0.000 0.712 235 K HN 0.456 nan 8.250 nan 0.000 0.441 236 T N 2.246 116.734 114.554 -0.109 0.000 2.699 236 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 236 T C 1.917 176.509 174.700 -0.179 0.000 1.036 236 T CA 1.220 63.249 62.100 -0.118 0.000 1.147 236 T CB -0.217 68.588 68.868 -0.106 0.000 0.862 236 T HN 0.127 nan 8.240 nan 0.000 0.446 237 L N 0.097 121.155 121.223 -0.275 0.000 2.056 237 L HA -0.012 4.328 4.340 -0.000 0.000 0.207 237 L C 2.433 179.135 176.870 -0.280 0.000 1.078 237 L CA 0.693 55.246 54.840 -0.479 0.000 0.749 237 L CB -0.520 41.143 42.059 -0.661 0.000 0.901 237 L HN 0.213 nan 8.230 nan 0.000 0.433 238 L N -0.061 121.046 121.223 -0.194 0.000 2.083 238 L HA -0.226 4.113 4.340 -0.000 0.000 0.209 238 L C 2.031 178.798 176.870 -0.172 0.000 1.083 238 L CA 1.845 56.587 54.840 -0.164 0.000 0.752 238 L CB -0.674 41.308 42.059 -0.128 0.000 0.899 238 L HN 0.209 nan 8.230 nan 0.000 0.433 239 D N -0.165 120.158 120.400 -0.129 0.000 2.104 239 D HA -0.212 4.428 4.640 -0.000 0.000 0.194 239 D C 2.331 178.589 176.300 -0.069 0.000 0.994 239 D CA 1.942 55.883 54.000 -0.097 0.000 0.830 239 D CB -0.197 40.564 40.800 -0.066 0.000 0.959 239 D HN 0.445 nan 8.370 nan 0.000 0.452 240 I N 0.590 121.139 120.570 -0.034 0.000 2.163 240 I HA -0.267 3.903 4.170 -0.000 0.000 0.243 240 I C 2.494 178.655 176.117 0.073 0.000 1.085 240 I CA 0.738 62.074 61.300 0.061 0.000 1.347 240 I CB -0.283 37.828 38.000 0.185 0.000 1.044 240 I HN -0.102 nan 8.210 nan 0.000 0.408 241 V N 0.873 120.823 119.914 0.060 0.000 2.287 241 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 241 V C 2.414 178.397 176.094 -0.186 0.000 1.053 241 V CA 1.966 64.253 62.300 -0.021 0.000 1.027 241 V CB -0.704 31.068 31.823 -0.084 0.000 0.646 241 V HN 0.402 nan 8.190 nan 0.000 0.447 242 K N -0.220 119.972 120.400 -0.345 0.000 2.147 242 K HA -0.218 4.102 4.320 -0.000 0.000 0.205 242 K C 2.256 178.840 176.600 -0.027 0.000 1.049 242 K CA 1.409 57.520 56.287 -0.293 0.000 0.936 242 K CB -0.175 32.165 32.500 -0.267 0.000 0.722 242 K HN 0.396 nan 8.250 nan 0.000 0.446 243 K N 1.497 121.883 120.400 -0.023 0.000 2.025 243 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 243 K C 2.011 178.631 176.600 0.034 0.000 1.049 243 K CA 1.460 57.756 56.287 0.015 0.000 0.933 243 K CB 0.028 32.537 32.500 0.015 0.000 0.714 243 K HN 0.251 nan 8.250 nan 0.000 0.438 244 I N -2.077 118.515 120.570 0.038 0.000 3.645 244 I HA 0.138 4.308 4.170 -0.000 0.000 0.300 244 I C -0.194 175.953 176.117 0.050 0.000 1.260 244 I CA -0.314 61.009 61.300 0.037 0.000 1.365 244 I CB 0.788 38.804 38.000 0.026 0.000 1.077 244 I HN -0.261 nan 8.210 nan 0.000 0.439 245 V N 3.452 123.422 119.914 0.094 0.000 2.318 245 V HA 0.355 4.475 4.120 -0.000 0.000 0.271 245 V C -0.175 176.012 176.094 0.155 0.000 1.030 245 V CA -0.273 62.106 62.300 0.132 0.000 0.844 245 V CB 0.657 32.627 31.823 0.245 0.000 1.015 245 V HN 0.377 nan 8.190 nan 0.000 0.460 246 Q N 0.000 119.839 119.800 0.065 0.000 2.315 246 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 246 Q CA 0.000 55.829 55.803 0.044 0.000 1.022 246 Q CB 0.000 28.754 28.738 0.027 0.000 1.108 246 Q HN 0.000 nan 8.270 nan 0.000 0.481